[5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C21H27N9O2 — CID 59758000

About [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 59758000) has the molecular formula C21H27N9O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 59758000
• Molecular Formula: C21H27N9O2
• Molecular Weight: 437.51 g/mol
• Exact Mass: 437.23
• IUPAC Name: [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(C(=O)N3CCN(C)CC3)no2)n1
• InChI: InChI=1S/C21H27N9O2/c1-13-9-18(24-19-11-16(26-27-19)14-3-4-14)25-21(23-13)22-12-15-10-17(28-32-15)20(31)30-7-5-29(2)6-8-30/h9-11,14H,3-8,12H2,1-2H3,(H3,22,23,24,25,26,27)
• InChIKey: CXWSMDNQDBWTSY-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 128.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.51
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 59758000) is [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(C(=O)N3CCN(C)CC3)no2)n1.

What is the InChIKey of [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is CXWSMDNQDBWTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O2/c1-13-9-18(24-19-11-16(26-27-19)14-3-4-14)25-21(23-13)22-12-15-10-17(28-32-15)20(31)30-7-5-29(2)6-8-30/h9-11,14H,3-8,12H2,1-2H3,(H3,22,23,24,25,26,27).

What are the key properties of [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone?

[5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 437.51 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 59758000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).